CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11432 (9185)

Formula C₄₃H₇₂O₁₁

MW 765.04

InChIKey VHKXXVVRRDYCIK-SSTUQHAPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 54

Number_Rings 5

Number_Bonds 130

Rotat_Bonds 16

Unbranched_Chain 2

Chiral_Centers 19

ONatoms 11

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 10

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 11

Lipinski_Violations 3

XLogP3 0

XLogP 7.13

logP 6.434

PSA 161.21

MR 208.805

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -573.77117

PM7_Total_Energy_ev -9504.45307

PM7_Electronic_Energy_ev -137182.01933

PM7_Dipole_Debye 6.47953

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.914

PM7_LUMO_Energy_ev 0.519

PM7_COSMO_Area_square_ang 636.44

PM7_COSMO_Volue_cubic_ang 999

PM7_Electron_Affinity_ev -0.519

PM7_Ionization_Energy_ev 8.914

PM7_Energy_Gap_ev 9.433

PM7_Global_Hardness_ev 4.7165

PM7_Global_Softness_ev 0.212021626205873

PM7_Chemical_Potential_ev -4.1975

PM7_Electronigativity_ev 4.1975

PM7_Back_Donation_Energy_ev -1.179125

PM7_Electrophilicity_ev 1.8678051786282202

OPENEYE_Name (2~{R})-2-[(2~{R},3~{S},5~{S},6~{R})-6-[(1~{S},2~{S},3~{S},5~{R})-5-[(3~{S},5~{S},7~{R},9~{S},10~{S},12~{R},15~{R})-3-[(2~{R},5~{R},6~{S})-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-3,5-dimethyl-tetrahydropyran-2-yl]butanoic acid

SMILES C1=CC2(C(CC(C(O2)C(C(=O)C(C)C(C(C3C(CC(C(O3)C(C(=O)O)CC)C)C)C)O)CC)C)C)OC4(C1O)CCC(O4)(C5CCC(C(O5)C)(CC)O)C

Canonical_SMILES CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H]([C@H](C[C@@H]1C)C)[C@H](C(=O)O)CC)C)O)C

InChI 1/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/f/h47H

InChI_3D 1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1

AuxInfo 1/1/N:32,33,31,26,25,27,28,34,35,29,30,37,38,36,1,5,7,2,6,8,9,10,13,12,14,15,40,42,20,39,41,11,16,43,3,19,18,17,4,22,23,21,24,52,54,44,45,51,53,46,47,48,50,49/E:(47,48)/F:32,33,31,26,25,27,28,34,35,29,30,37,38,36,1,5,7,2,6,8,9,10,13,12,14,15,40,42,20,39,41,11,16,43,3,19,18,17,4,22,23,21,24,52,54,44,51,45,53,46,47,48,50,49/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s6;;;s1;s9;s9;s10;s10;s5;s14;s12;s13;;s2s15;s6s16;s7s20;s8s11;s12;s13;s14;s15;s20;s22;;;;;;s23s31;s32;s33;s3s17s37;s3s34;s4s18s38;s19s35;s40s42;d3;d4;s16s20;s18s19;s17s21;s21s24;s22s24;s4;s11;s23;s43;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s51;s52;s53;s54;/rC:-.8951,6.4261,0;-1.8575,6.698,0;-5.3485,4.6806,0;-5.5322,-1.8068,0;-.8675,.4975,0;-.5032,3.3905,0;;-.4373,4.3884,0;-8.8861,-.7327,0;-3.7821,7.2417,0;-.6494,5.4568,0;-7.9885,-1.1737,0;-8.9587,.2647,0;-4.4987,6.5442,0;-2.8198,6.9698,0;-.8675,1.5027,0;-4.253,5.5749,0;-7.1552,-.6116,0;-8.1254,.8268,0;.8675,1.5027,0;-2.5741,6.0005,0;-1.4725,3.1448,0;.8675,.4975,0;-1.366,4.7593,0;-9.0199,-2.5875,0;-9.6721,1.8627,0;-5.483,7.9912,0;-2.6437,8.711,0;1.4725,3.1448,0;-2.3696,2.7029,0;2.8375,.8429,0;-3.4593,3.4844,0;-5.6367,-4.0404,0;-5.1218,3.2846,0;-6.291,1.662,0;1.8525,.6702,0;-3.3587,4.4793,0;-6.0416,-3.126,0;-4.3536,4.58,0;-5.9331,3.8692,0;-6.4465,-2.2117,0;-7.1023,2.2466,0;-6.5177,3.0579,0;-5.7589,5.5925,0;-5.4257,-.8124,0;0,2.0104,0;-7.2194,.3915,0;-3.2907,5.303,0;-2.3283,5.0312,0;-2.0058,3.9908,0;-4.7243,-2.3961,0;.2626,5.8671,0;1.4629,-1.1481,0;-7.3291,3.6425,0;-.5368,6.7749,0;-1.9803,7.1827,0;-1.0376,.0273,0;-1.36,.5838,0;-.0035,3.4099,0;-.4316,2.8957,0;.321,-.3833,0;-.321,-.3833,0;-.3014,4.8695,0;.0554,4.3035,0;-9.3834,-.6809,0;-9.0244,-1.2132,0;-4.1878,7.534,0;-3.5647,7.692,0;-.3682,5.0434,0;-7.6416,-1.5337,0;-9.4436,.1428,0;-4.9547,6.3391,0;-2.3212,7.0067,0;-1.3597,1.4149,0;-4.7516,5.538,0;-6.6696,-.4925,0;-8.4734,1.1858,0;1.3597,1.4149,0;-8.616,-2.8822,0;-9.3146,-2.9914,0;-9.4238,-2.2928,0;-9.2155,2.0665,0;-10.1286,1.6589,0;-9.8759,2.3193,0;-5.8964,7.7099,0;-5.0696,8.2724,0;-5.7642,8.4046,0;-3.1412,8.7613,0;-2.1463,8.6607,0;-2.5934,9.2084,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-2.1486,2.2544,0;-2.5905,3.1514,0;-2.8181,2.4819,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;-3.9568,3.5347,0;-2.9618,3.4341,0;-3.5096,2.987,0;-6.0938,-4.2429,0;-5.1795,-3.8379,0;-5.4342,-4.4976,0;-5.4141,2.879,0;-4.8295,3.6903,0;-4.7162,2.9923,0;-6.5833,1.2563,0;-5.9987,2.0677,0;-5.8854,1.3697,0;1.7661,1.1627,0;1.9388,.1777,0;-3.3084,4.9768,0;-2.8612,4.429,0;-5.5844,-2.9236,0;-6.4988,-3.3285,0;-4.4039,4.0825,0;-6.3388,4.1615,0;-6.9037,-2.4142,0;-7.508,2.5389,0;-6.1121,2.7656,0;-4.2672,-2.1937,0;.6682,5.5748,0;1.9551,-1.2359,0;-7.2788,4.14,0;

Duplicates DB11432

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11432.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11432.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11432.sdf

Formula	C₄₃H₇₂O₁₁
MW	765.04
InChIKey	VHKXXVVRRDYCIK-SSTUQHAPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	54
Number_Rings	5
Number_Bonds	130
Rotat_Bonds	16
Unbranched_Chain	2
Chiral_Centers	19
ONatoms	11
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	10
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	11
Lipinski_Violations	3
XLogP3	0
XLogP	7.13
logP	6.434
PSA	161.21
MR	208.805
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-573.77117
PM7_Total_Energy_ev	-9504.45307
PM7_Electronic_Energy_ev	-137182.01933
PM7_Dipole_Debye	6.47953
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.914
PM7_LUMO_Energy_ev	0.519
PM7_COSMO_Area_square_ang	636.44
PM7_COSMO_Volue_cubic_ang	999
PM7_Electron_Affinity_ev	-0.519
PM7_Ionization_Energy_ev	8.914
PM7_Energy_Gap_ev	9.433
PM7_Global_Hardness_ev	4.7165
PM7_Global_Softness_ev	0.212021626205873
PM7_Chemical_Potential_ev	-4.1975
PM7_Electronigativity_ev	4.1975
PM7_Back_Donation_Energy_ev	-1.179125
PM7_Electrophilicity_ev	1.8678051786282202
OPENEYE_Name	(2~{R})-2-[(2~{R},3~{S},5~{S},6~{R})-6-[(1~{S},2~{S},3~{S},5~{R})-5-[(3~{S},5~{S},7~{R},9~{S},10~{S},12~{R},15~{R})-3-[(2~{R},5~{R},6~{S})-5-ethyl-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.5^{7}.3^{5}]pentadec-13-en-9-yl]-2-hydroxy-1,3-dimethyl-4-oxo-heptyl]-3,5-dimethyl-tetrahydropyran-2-yl]butanoic acid
SMILES	C1=CC2(C(CC(C(O2)C(C(=O)C(C)C(C(C3C(CC(C(O3)C(C(=O)O)CC)C)C)C)O)CC)C)C)OC4(C1O)CCC(O4)(C5CCC(C(O5)C)(CC)O)C
Canonical_SMILES	CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H]([C@H](C[C@@H]1C)C)[C@H](C(=O)O)CC)C)O)C
InChI	1/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/f/h47H
InChI_3D	1S/C43H72O11/c1-12-30(35(46)27(8)34(45)28(9)36-23(4)21-24(5)37(51-36)31(13-2)39(47)48)38-25(6)22-26(7)42(52-38)18-15-32(44)43(54-42)20-19-40(11,53-43)33-16-17-41(49,14-3)29(10)50-33/h15,18,23-34,36-38,44-45,49H,12-14,16-17,19-22H2,1-11H3,(H,47,48)/t23-,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,36+,37+,38-,40-,41+,42-,43-/m0/s1
AuxInfo	1/1/N:32,33,31,26,25,27,28,34,35,29,30,37,38,36,1,5,7,2,6,8,9,10,13,12,14,15,40,42,20,39,41,11,16,43,3,19,18,17,4,22,23,21,24,52,54,44,45,51,53,46,47,48,50,49/E:(47,48)/F:32,33,31,26,25,27,28,34,35,29,30,37,38,36,1,5,7,2,6,8,9,10,13,12,14,15,40,42,20,39,41,11,16,43,3,19,18,17,4,22,23,21,24,52,54,44,51,45,53,46,47,48,50,49/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;;;s5;s6;;;s1;s9;s9;s10;s10;s5;s14;s12;s13;;s2s15;s6s16;s7s20;s8s11;s12;s13;s14;s15;s20;s22;;;;;;s23s31;s32;s33;s3s17s37;s3s34;s4s18s38;s19s35;s40s42;d3;d4;s16s20;s18s19;s17s21;s21s24;s22s24;s4;s11;s23;s43;s1;s2;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s33;s34;s34;s34;s35;s35;s35;s36;s36;s37;s37;s38;s38;s39;s40;s41;s42;s43;s51;s52;s53;s54;/rC:-.8951,6.4261,0;-1.8575,6.698,0;-5.3485,4.6806,0;-5.5322,-1.8068,0;-.8675,.4975,0;-.5032,3.3905,0;;-.4373,4.3884,0;-8.8861,-.7327,0;-3.7821,7.2417,0;-.6494,5.4568,0;-7.9885,-1.1737,0;-8.9587,.2647,0;-4.4987,6.5442,0;-2.8198,6.9698,0;-.8675,1.5027,0;-4.253,5.5749,0;-7.1552,-.6116,0;-8.1254,.8268,0;.8675,1.5027,0;-2.5741,6.0005,0;-1.4725,3.1448,0;.8675,.4975,0;-1.366,4.7593,0;-9.0199,-2.5875,0;-9.6721,1.8627,0;-5.483,7.9912,0;-2.6437,8.711,0;1.4725,3.1448,0;-2.3696,2.7029,0;2.8375,.8429,0;-3.4593,3.4844,0;-5.6367,-4.0404,0;-5.1218,3.2846,0;-6.291,1.662,0;1.8525,.6702,0;-3.3587,4.4793,0;-6.0416,-3.126,0;-4.3536,4.58,0;-5.9331,3.8692,0;-6.4465,-2.2117,0;-7.1023,2.2466,0;-6.5177,3.0579,0;-5.7589,5.5925,0;-5.4257,-.8124,0;0,2.0104,0;-7.2194,.3915,0;-3.2907,5.303,0;-2.3283,5.0312,0;-2.0058,3.9908,0;-4.7243,-2.3961,0;.2626,5.8671,0;1.4629,-1.1481,0;-7.3291,3.6425,0;-.5368,6.7749,0;-1.9803,7.1827,0;-1.0376,.0273,0;-1.36,.5838,0;-.0035,3.4099,0;-.4316,2.8957,0;.321,-.3833,0;-.321,-.3833,0;-.3014,4.8695,0;.0554,4.3035,0;-9.3834,-.6809,0;-9.0244,-1.2132,0;-4.1878,7.534,0;-3.5647,7.692,0;-.3682,5.0434,0;-7.6416,-1.5337,0;-9.4436,.1428,0;-4.9547,6.3391,0;-2.3212,7.0067,0;-1.3597,1.4149,0;-4.7516,5.538,0;-6.6696,-.4925,0;-8.4734,1.1858,0;1.3597,1.4149,0;-8.616,-2.8822,0;-9.3146,-2.9914,0;-9.4238,-2.2928,0;-9.2155,2.0665,0;-10.1286,1.6589,0;-9.8759,2.3193,0;-5.8964,7.7099,0;-5.0696,8.2724,0;-5.7642,8.4046,0;-3.1412,8.7613,0;-2.1463,8.6607,0;-2.5934,9.2084,0;1.9417,2.9719,0;1.0033,3.3177,0;1.6454,3.614,0;-2.1486,2.2544,0;-2.5905,3.1514,0;-2.8181,2.4819,0;2.9238,.3504,0;2.7511,1.3354,0;3.3299,.9292,0;-3.9568,3.5347,0;-2.9618,3.4341,0;-3.5096,2.987,0;-6.0938,-4.2429,0;-5.1795,-3.8379,0;-5.4342,-4.4976,0;-5.4141,2.879,0;-4.8295,3.6903,0;-4.7162,2.9923,0;-6.5833,1.2563,0;-5.9987,2.0677,0;-5.8854,1.3697,0;1.7661,1.1627,0;1.9388,.1777,0;-3.3084,4.9768,0;-2.8612,4.429,0;-5.5844,-2.9236,0;-6.4988,-3.3285,0;-4.4039,4.0825,0;-6.3388,4.1615,0;-6.9037,-2.4142,0;-7.508,2.5389,0;-6.1121,2.7656,0;-4.2672,-2.1937,0;.6682,5.5748,0;1.9551,-1.2359,0;-7.2788,4.14,0;
Duplicates	DB11432
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11432.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11432.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11432.sdf